56642887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 12 13 13 14 15 16 16 17 18 12 15 27 8 11 18 6 11 22 14 9 11 25 26 18 12 13 14 15 16 19 20 17 17 21 23 24 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 6 -1 5 14 10 20 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 3 3 0 7.3776 5.5981 5.5981 6.5686 7.5856 7.5468 4.732 6.4641 3.866 5.5981 4.732 3.866 5.5981 4.732 8.0468 6.135 4.1951 6.135 5.0611 4.732 8.6634 8.1752 7.1248 1 2.62 0.62 3.1612 5.2133 5.12 4.12 6.6145 4.2351 6.8224 2.62 5.62 2.12 2.12 3.62 1.12 1.12 0.62 5.9564 2.43 3.93 0.81 5.43 0 5.8916 4.0435 3.8202 3.1612 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 9 10 10 12 13 15 16 11 18 9 11 18 12 13 15 16 17 17 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 276 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073800006000000000000000000000000016000000030000000000000000001C000001C02180000000C02C118243510866A1000A2023063240012000B3085800DEA402802988828A28113108020003088000888070080000E00000020000100040000004000020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-(2,3-dichlorophenyl)methyleneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-<I>N</I>-[(<I>E</I>)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-[2,3-bis(chloranyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-1,2,4-triazol-3-yl)-[(E)-(2,3-dichlorobenzylidene)amino]amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H8Cl2N6.ClH/c10-7-3-1-2-6(8(7)11)4-13-15-9-16-14-5-17(9)12;/h1-5H,12H2,(H,15,16);1H/b13-4+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LLLJOWDTLKKXNP-GAYQJXMFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.995427 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H9Cl3N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C(=C1)Cl)Cl)C=NNC2=NN=CN2N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C(=C1)Cl)Cl)/C=N/NC2=NN=CN2N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.995427 18 0 0 0 1 1 0 0 2 -1